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Although our calculational method (DFT/B3LYP) is relatively rough as compared to the previous theoretical calculations (such as QCISD in Ref. 19a), these higher calculations cannot be straight forwardly applied to fulleroid with too many atoms and electrons. Multi-layered method such as ONIOM will enable such higher level calculation to fulleroid, as the following recent ONIOM application to the Diels-Alder reaction of fullerene. See
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